Tags: phonon molecular dynamics dispersion

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  1. Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

    14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and...


  2. How does one calculate the individual phonon dispersion curves from molecular dynamics simulation?

    Closed | Responses: 2

    How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation?

    I have successfully calculated the complete phonon density of states using a...